GENERAL INFO

Title: 000034313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -746.732150382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2737 -3.9190 -0.6332 4.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5473 -92.0285 -104.1383 -2.6335 0.5505 0.0556

JOB |

Energies

Energy Value Units
SCF Done: -746.732144115 Eh
Zero-point correction 0.256308 Eh
Thermal correction to Energy 0.272885 Eh
Thermal correction to Enthalpy 0.273829 Eh
Thermal correction to Gibbs Free Energy 0.210922 Eh
Sum of electronic and zero-point Energies -746.475836 Eh
Sum of electronic and thermal Energies -746.459259 Eh
Sum of electronic and thermal Enthalpies -746.458315 Eh
Sum of electronic and thermal Free Energies -746.521222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3321 -3.8953 0.6581 4.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6936 -92.1266 -104.1627 2.2416 0.5012 -0.0760

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